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Research Articles [87] S. Wang, J.M. Stubbs, J.I. Siepmann, and S.I. Sandler, 'Effects of conformational distributions on sigma profiles in COSMO theories,' J. Phys. Chem. B, submitted for publication. [86] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, 'Simulating fluid phase equilibria of water from first principles,' J. Phys. Chem. B, submitted for publication. [85] C.D. Wick, J.M. Stubbs, L. Zhang, N. Rai, and J.I. Siepmann, `Transferable potentials for phase equilibria. 7. United-atom description for nitrogen, amines, amides, nitriles, pyridine, and pyrimidine,' J. Phys. Chem. B, submitted for publication. [84] J.M. Stubbs, D.D. Drake-Wilhelm, and J.I. Siepmann, `Partial molar volume and solvation structure of naphthalene in supercritical carbon dioxide: A Monte Carlo study,' J. Phys. Chem. B, submitted for publication. [83] B. Chen and J.I. Siepmann, `Microscopic structure and solvation in dry and wet octanol,' J. Phys. Chem. B, submitted for publication. [82] C.D. Wick, J.I. Siepmann, and D.N. Theodorou, `Microscopic origins for the favorable solvation of carbonate ether copolymers in carbon dioxide,' J. Am. Chem. Soc. , in press. [81] M.J. McGrath, J.I. Siepmann, I-F. W. Kuo, C.J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, 'Isobaric-isothermal Monte Carlo simulations from first principles: Applications to liquid water at ambient conditions', ChemPhysChem, in press. [80] L. Sun, C.D. Wick, J.I.Siepmann, and M.R. Schure, 'Temperature dependence of hydrogen bonding: An investigation of the retention of primary and secondary alcohols in gas-liquid chromatography,' J. Phys. Chem. B, in press. [79] L. Zhang, L. Sun, J.I. Siepmann, and M.R. Schure, `A molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent,' J. Chromatogr. A, 1079, 127-135 (2005). [78] J.M. Stubbs and J.I. Siepmann, `Elucidating the vibrational spectra of hydrogen-bonded aggregates in solution: Electronic structure calculations with implicit solvent and first principles molecular dynamics simulations with explicit solvent for 1-hexanol in n-hexane,' J. Am. Chem. Soc., 127, 4722-4729 (2005). [77] X.S. Zhao, B. Chen, S. Karaborni, and J.I. Siepmann, `Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: The importance of quadrupolar interactions,' J. Phys. Chem. B, 109, 5368-5374 (2005). [76] B. Chen, J.I. Siepmann, and M.L. Klein, `Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models,' J. Phys. Chem. A, 109, 1137-1145 (2005). [75] L. Zhang and J.I. Siepmann, `Pressure dependence of the vapor-liquid-liquid phase behavior of ternary mixtures consisting of n-alkanes, n-perfluoroalkanes and carbon dioxide,' J. Phys. Chem. B, 109, 2911-2919 (2005). [74] J.-S. Lee, C.D. Wick, J.M. Stubbs, and J.I. Siepmann, `Simulating the vapour-liquid equilibria of large cyclic alkanes,' Mol. Phys., 103, 99-104 (2005).
[R16] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, M. Sprik, J. Hutter, F. Mohamed, M. Krack, and M. Parrinello, `Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles,' Comput. Phys. Comm., 169, 289-294 (2005). Research Articles [73] J.M. Stubbs, J.J. Potoff, and J.I. Siepmann, `Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes,' J. Phys. Chem. B 108, 17596-17605 (2004). [72] I-F.W. Kuo, C.J. Mundy, M.J. McGrath, J.I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M.L. Klein, F. Mohamed, M. Krack, and M. Parrinello, `Liquid water from first principles: Investigation of different sampling approaches,' J. Phys. Chem. B 108, 12990-12998 (2004). [71] J.M. Stubbs and J.I. Siepmann, `Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: A Monte Carlo simulation study,' J. Chem. Phys. 121, 1525-1534 (2004). [70] C.D. Wick, J.I. Siepmann, and M.R. Schure, `Simulation studies on the effects of mobile phase modification in liquid chromatography,' Anal. Chem. 76, 2886-2892 (2004). Research Articles [69] B. Chen, J.I. Siepmann, S. Karaborni, and M.L. Klein, `Vapor-liquid and vapor-solid phase equilibria of fullerenes: The role of the potential shape on the triple point,' J. Phys. Chem. B 107, 12320-12323 (2003). [68] C.D. Wick, J.I. Siepmann, and M.R. Schure, `Temperature dependence of transfer properties: Importance of heat capacity effects,' J. Phys. Chem. B 107, 10623-10627 (2003). [67] B. Chen, J.I. Siepmann, and M.L. Klein, `Simulating the nucleation of water/ethanol and water/n-nonane mixtures: Mutual enhancement and two-pathway mechanism', J. Am. Chem. Soc. 125, 3113-3118 (2003). Research Articles [66] B. Chen, J.I. Siepmann, and M.L. Klein, `Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions,' J. Am. Chem. Soc. 124, 12232-12237 (2002). [65] N.D. Zhuravlev, M.G. Martin, and J.I. Siepmann, `Vapor-liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states,' Fluid Phase Equil. 202, 307-324 (2002). [64] J.J. Potoff and J.I. Siepmann, `Vapor-liquid equilibria for linear and branched alkane monolayers physisorbed on Au(111),' Langmuir 18, 6088-6095 (2002). [63] C.D. Wick, J.I. Siepmann, and M.R. Schure, `Molecular simulation of concurrent gas-liquid interfacial adsorption and partitioning in gas-liquid chromatography,' Anal. Chem. 74, 3518-3524 (2002). [62] C.D. Wick, J.I. Siepmann, W.L. Klotz, and M.R. Schure, `Temperature effects on the retention of n-alkanes and arenes in helium-squalane gas-liquid chromatography: Experiment and molecular simulation,' J. Chromatogr. A 954, 181-190 (2002). [61] J.M. Stubbs and J.I. Siepmann, `Aggregation in dilute solutions of 1-hexanol in n-hexane: A Monte Carlo simulation study,' J. Phys. Chem. B 106, 3968-3978 (2002). [60] B. Chen, J.I. Siepmann, K.J. Oh, and M.L. Klein, `Simulating vapor-liquid nucleation of n-alkanes,' J. Chem. Phys. 116, 4317-4329 (2002). [59] C.D. Wick, J.I. Siepmann, and M.R. Schure, `Influence of analyte overloading on retention in gas-liquid chromatography: A molecular simulation view,' Anal. Chem. 74, 37-44 (2002). Research Articles [58] B. Chen, J.I. Siepmann, K.J. Oh, and M.L. Klein, `Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium,' J. Chem. Phys. 115, 10903-10913 (2001). [57] B. Chen and J.I. Siepmann, `Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm,' J. Phys. Chem. B 105, 11275-11282 (2001). [56] C.D. Wick, J.I. Siepmann, and M.R. Schure, `Simulation studies of retention in isotropic and oriented liquid n-octadecane,' J. Phys. Chem. B 105, 10961-10966 (2001). [55] B. Chen, J.I. Siepmann, and M.L. Klein, `Direct Gibbs ensemble Monte Carlo simulations for solid-vapor phase equilibria: Applications to Lennard-Jonesium and carbon dioxide,' J. Phys. Chem. B 105, 9840-9848 (2001). [54] N.D. Zhuravlev, J.I. Siepmann, and M.R. Schure, `Surface coverages of bonded-phase ligands on silica: A computational study,' Anal. Chem. 73, 4006-4011 (2001). [53] B. Chen, J.J. Potoff, and J.I. Siepmann, `Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary and tertiary alcohols,' J. Phys. Chem. B 105, 3093-3104 (2001).
[R15] J.I. Siepmann, `Challenges in the development of transferable force fields for phase equilibrium calculations,' in ``Forum 2000: Fluid Properties for New Technologies, Connecting Virtual Design with Physical Reality'', NIST Special Publication 975, pp. 110-112, eds J.C. Rainwater, D.G. Friend, H.H.J.M. Hanley, A.H. Harvey, C.D. Holcomb, A. Laesecke, J. Magee, and C. Muzny (NIST, Boulder, 2001).
[R13] J.M. Stubbs, B. Chen, J.J. Potoff, and J.I. Siepmann, `Monte Carlo calculations for the phase equilibria of alkanes, alcohols, water, and their mixtures,' Fluid Phase Equil. 183/184, 301-309 (2001). Research Articles [50] J.J. Potoff and J.I. Siepmann, `Effect of branching on the fluid phase behavior of alkane monolayers', Phys. Rev. Lett. 85, 3460-3463 (2000). [49] B. Chen and J.I. Siepmann, `A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid', J. Phys. Chem. B 104, 8725-8734 (2000). [48] C.D. Wick and J.I. Siepmann, `Self-adapting fixed-endpoint configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions', Macromolecules 33, 7207-7218 (2000). [47] C.D. Wick, M.G. Martin, and J.I. Siepmann, `Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and of alkylbenzenes', J. Phys. Chem. B 104, 8008-8016 (2000). [46] B. Chen and J.I. Siepmann, `Partitioning of alkane and alcohol solutes between water and (dry or wet) 1-octanol', J. Am. Chem. Soc. 122, 6464-6467 (2000). [45] M.G. Martin, B. Chen, and J.I. Siepmann, `Molecular structure and phase diagram of the binary mixture of n-heptane and supercritical ethane: A Gibbs-ensemble Monte Carlo study', J. Phys. Chem. B 104, 2415-2423 (2000). [44] B. Chen, J. Xing, and J.I. Siepmann, `Development of polarizable water force fields for phase equilibrium calculations', J. Phys. Chem. B 104, 2391-2401 (2000). [43] B. Chen, J.J. Potoff, and J.I. Siepmann, `Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: Application to polarizable force fields for water', J. Phys. Chem. B 104, 2378-2390 (2000). Reviews and Conference Proceedings [R12] M.G. Martin, J.I. Siepmann, and M.R. Schure, `Exploring multicomponent phase equlibria by Monte Carlo simulations: Towards a description of gas-liquid chromatography', in ``Unified Chromatography'', ACS Symposium Series, Vol. 748, pp. 82-95, eds. J.F. Parcher and T.L. Chester (ACS Books, Washington, 2000). |
